[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate

C30H34N2O6 — CID 130235313

IUPAC[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C30H34N2O6/c1-16-12-29-17(2)10-21-23(28(21,3)4)20(25(29)35)11-18(14-33)24(34)30(29,37)26(16)38-27(36)22-13-31-15-32(22)19-8-6-5-7-9-19/h5-9,11-13,15,17,20-21,23-24,26,33-34,37H,10,14H2,1-4H3/t17?,20-,21+,23-,24+,26-,29?,30-/m0/s1
InChIKeyZSIDCJVEUTVDSJ-WLAZQZPJSA-N
MW518.61 g/mol
LogP2.87
Rot. Bonds4

About [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate

[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate (PubChem CID 130235313) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate
PubChem CID130235313
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C30H34N2O6/c1-16-12-29-17(2)10-21-23(28(21,3)4)20(25(29)35)11-18(14-33)24(34)30(29,37)26(16)38-27(36)22-13-31-15-32(22)19-8-6-5-7-9-19/h5-9,11-13,15,17,20-21,23-24,26,33-34,37H,10,14H2,1-4H3/t17?,20-,21+,23-,24+,26-,29?,30-/m0/s1
InChIKeyZSIDCJVEUTVDSJ-WLAZQZPJSA-N
XLogP2.87
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate?
The IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate (CID 130235313) is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate.
What is the SMILES notation for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate?
The canonical SMILES for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate is CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cncn1-c1ccccc1)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate?
The InChIKey is ZSIDCJVEUTVDSJ-WLAZQZPJSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-16-12-29-17(2)10-21-23(28(21,3)4)20(25(29)35)11-18(14-33)24(34)30(29,37)26(16)38-27(36)22-13-31-15-32(22)19-8-6-5-7-9-19/h5-9,11-13,15,17,20-21,23-24,26,33-34,37H,10,14H2,1-4H3/t17?,20-,21+,23-,24+,26-,29?,30-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate?
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 130235313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).